CID 698358

1-(2-chlorophenyl)-3-phenyl-2-thiourea

Structural Information

Molecular Formula
C13H11ClN2S
SMILES
C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2Cl
InChI
InChI=1S/C13H11ClN2S/c14-11-8-4-5-9-12(11)16-13(17)15-10-6-2-1-3-7-10/h1-9H,(H2,15,16,17)
InChIKey
GJXBIVMCTDXUKR-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

262.03314 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.040416 155.2
[M+Na]+ 285.022358 162.8
[M-H]- 261.025864 162.0
[M+NH4]+ 280.066963 172.7
[M+K]+ 300.996298 156.0
[M+H-H2O]+ 245.030400 148.9
[M+HCOO]- 307.031341 171.4
[M+CH3COO]- 321.046991 167.2
[M+Na-2H]- 283.007806 159.5
[M]+ 262.03259142 155.9
[M]- 262.03368858 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe